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BDBM50286471

E3L051011
Internal ID: BDB051011
Activity data available Local docking-ready structure
Dock with Q09472 Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB051011/BDB051011.sdf
Basic Properties
Compound ID
E3L051011
Internal ID
BDB051011
Molecular formula
C26H28N4O4
Molecular weight
460.534000
Exact mass
460.211055
XLogP
2.3061
TPSA
112.8100
HBA / HBD
4 / 2
Rotatable bonds
7
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 17900.00000000 nM
2 activity record(s) imported
InChIKey
WOMWECZHMHKRLO-UHFFFAOYSA-N
SMILES
CC(C1CC1)N(Cc1ccccc1)C(=O)CN1C(=O)NC2(CCc3c(C(N)=O)cccc32)C1=O
Aliases
BDBM50286471 (preferred) 1'-[2-[Benzyl(1-cyclopropylethyl)amino]-2-oxoethyl]-2',5'-dioxospiro[2,3-dihydroindene-1,4'-imidazolidine]-4-carboxamide (source_name) BDBM50286471 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q09472 EP300;P300
Histone acetyltransferase p300		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50286471 medium
; target=CREB-binding protein
Q92793 CREBBP;CBP
CREB-binding protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50286471 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50286471 Open - 10.1021/acsmedchemlett.7b00395 PMID: 29348807
PubChem CID118958324 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C1CC1)N(Cc1ccccc1)C(=O)CN1C(=O)NC2(CCc3c(C(N)=O)cccc32)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051011/BDB051011.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051011/BDB051011.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051011/BDB051011.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051011/BDB051011.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051011/BDB051011.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50286471 IC50 17900 nM Low DOI: 10.1021/acsmedchemlett.7b00395
PMID: 29348807 		1
CREB-binding protein
Q09472
E3 ligase component 		BindingDB:BDBM50286471 IC50 17900 nM Low DOI: 10.1021/acsmedchemlett.7b00395
PMID: 29348807 		1